Project name: chimeric_I145S

Status: done

Started: 2026-04-21 20:59:40
Settings
Chain sequence(s) A: EVQLLESGGGLVQPGGSLRLSCAASGFTFSNAWMSWVRQAPGKGLEWVSSISVGGHRTYYADSVKGRSTISRDNSKNTLYLQMNSLRAEDTAVYYCARIRVGPSGGAFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEGGGSGGGSSRGQYSREDNNCTHFPGNLPNMLRDLRDAFSRVKTFFQMKDQLDNLLLKESLLEDFKGYLGCQALSEMIQFYLEEVMPQAENQDPDIKAHVNSLGENLKTLRLRLRRCHRFLPCENKSKAVEQVKNAFNKLQEKGIYKAMSEFDSFINYIEAYMMIKMKSHHHHHH
B: SELTQDPAVSVALGQTVRITCSGSNTNIGKNYVSWYQQKPGQAPVLVIYANSNRPSGIPDRFSGSSSGNTASLTITGAQAEDEADYYCASWDASLNGWVFGGGTKLTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:23)
Show buried residues

Minimal score value
-3.6568
Maximal score value
1.8274
Average score
-0.7614
Total score value
-463.7198

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 E A -1.9933
2 V A -0.9974
3 Q A -0.9192
4 L A 0.0000
5 L A 0.5018
6 E A 0.0000
7 S A -0.3136
8 G A -0.7253
9 G A 0.0000
10 G A -0.4293
11 L A -0.0985
12 V A 0.0000
13 Q A -1.6917
14 P A -1.7961
15 G A -1.5209
16 G A -1.1737
17 S A -1.3133
18 L A -1.0327
19 R A -1.8224
20 L A 0.0000
21 S A -0.3440
22 C A 0.0000
23 A A -0.2116
24 A A 0.0000
25 S A -0.6790
26 G A -1.1234
27 F A -0.6551
28 T A -0.5783
29 F A 0.0000
30 S A -1.2499
31 N A -1.0828
32 A A 0.0000
33 W A -0.0334
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.7697
40 A A -1.1855
41 P A -0.9717
42 G A -1.4662
43 K A -2.2543
44 G A -1.4208
45 L A 0.0000
46 E A -0.9513
47 W A 0.0000
48 V A 0.0000
49 S A 0.0000
50 S A 0.0000
51 I A 0.0000
52 S A 0.0000
53 V A -0.6552
54 G A -1.2748
55 G A -1.3833
56 H A -1.8654
57 R A -1.9762
58 T A -0.8980
59 Y A -0.7116
60 Y A -0.9103
61 A A -1.4574
62 D A -2.4770
63 S A -1.7741
64 V A 0.0000
65 K A -2.5911
66 G A -1.7816
67 R A -1.5138
68 S A 0.0000
69 T A -0.8009
70 I A 0.0000
71 S A -0.7287
72 R A -0.9972
73 D A -1.6835
74 N A -1.8885
75 S A -1.6318
76 K A -2.3902
77 N A -1.7267
78 T A 0.0000
79 L A 0.0000
80 Y A -0.4646
81 L A 0.0000
82 Q A -1.1896
83 M A 0.0000
84 N A -1.5105
85 S A -1.3394
86 L A 0.0000
87 R A -2.3696
88 A A -1.7648
89 E A -2.2440
90 D A 0.0000
91 T A -0.7562
92 A A 0.0000
93 V A 0.2207
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.0296
99 I A 0.0000
100 R A 0.0687
101 V A 1.0344
102 G A 0.3825
103 P A -0.0076
104 S A -0.2526
105 G A -0.0378
106 G A 0.3534
107 A A 0.0000
108 F A 0.0000
109 D A 0.3389
110 Y A 0.5093
111 W A 0.2823
112 G A 0.0000
113 Q A -1.1518
114 G A 0.0000
115 T A -0.0123
116 L A 0.0733
117 V A 0.0000
118 T A -0.4412
119 V A 0.0000
120 S A -0.9886
121 S A -0.7373
122 A A -0.4385
123 S A -0.5868
124 T A -0.6665
125 K A -1.0776
126 G A -1.2594
127 P A 0.0000
128 S A -0.2075
129 V A 0.0000
130 F A 0.0000
131 P A -0.9209
132 L A 0.0000
133 A A -0.8238
134 P A 0.0000
135 S A 0.0000
136 S A 0.0000
137 K A 0.0000
138 S A 0.0000
139 T A 0.0000
140 S A -0.3620
141 G A 0.0000
142 G A 0.0000
143 T A -0.5128
144 A A 0.0000
145 A A -0.0135
146 L A 0.0000
147 G A 0.0000
148 C A 0.0000
149 L A 0.0000
150 V A 0.0000
151 K A 0.0000
152 D A -0.1948
153 Y A 0.0000
154 F A -0.1102
155 P A 0.0000
156 E A -0.3701
157 P A -0.6341
158 V A -0.6050
159 T A -0.5865
160 V A -0.3326
161 S A -0.3740
162 W A 0.0000
163 N A -0.7032
164 S A -0.6493
165 G A -0.4580
166 A A -0.2184
167 L A 0.0295
168 T A -0.1975
169 S A -0.2768
170 G A -0.3429
171 V A 0.1398
172 H A -0.1552
173 T A -0.0286
174 F A 0.0000
175 P A -0.3106
176 A A 0.0735
177 V A 0.0000
178 L A 0.9879
179 Q A 0.2056
180 S A -0.1700
181 S A -0.2019
182 G A 0.0465
183 L A 0.2271
184 Y A 0.4702
185 S A 0.0000
186 L A 0.0000
187 S A 0.0000
188 S A 0.0000
189 V A 0.1616
190 V A 0.0000
191 T A -0.1791
192 V A 0.0000
193 P A -0.6882
194 S A 0.0000
195 S A -0.7708
196 S A -0.7175
197 L A -1.0262
198 G A -1.1425
199 T A -0.7514
200 Q A -1.2972
201 T A -1.1239
202 Y A 0.0000
203 I A -1.0639
204 C A 0.0000
205 N A -1.4313
206 V A 0.0000
207 N A -1.9256
208 H A 0.0000
209 K A -2.7345
210 P A -1.4669
211 S A -1.7587
212 N A -2.5862
213 T A -2.0684
214 K A -2.6931
215 V A -1.5886
216 D A -2.4304
217 K A -1.9434
218 K A -2.2027
219 V A 0.0000
220 E A -2.5475
221 G A -1.6841
222 G A -1.1434
223 G A -0.8266
224 S A 0.0000
225 G A 0.0000
226 G A 0.0000
227 G A 0.0000
228 S A -0.8933
229 S A -0.7489
230 R A 0.0000
231 G A -1.5144
232 Q A -1.7670
233 Y A 0.0000
234 S A -1.9333
235 R A -2.7289
236 E A -3.4435
237 D A -3.6568
238 N A -3.1795
239 N A -2.7830
240 C A -0.8467
241 T A -0.9707
242 H A -1.6880
243 F A 0.0000
244 P A -2.2084
245 G A -2.1466
246 N A 0.0000
247 L A -1.2660
248 P A -1.2457
249 N A 0.0000
250 M A 0.0000
251 L A -1.0160
252 R A -2.4593
253 D A 0.0000
254 L A -0.9268
255 R A -2.2375
256 D A 0.0000
257 A A 0.0000
258 F A -0.5979
259 S A -1.1056
260 R A -1.3742
261 V A 0.0000
262 K A -1.3479
263 T A -0.8579
264 F A -0.7620
265 F A -1.1125
266 Q A -1.8166
267 M A -1.0038
268 K A -2.3578
269 D A -2.8962
270 Q A -2.2690
271 L A -0.7957
272 D A -1.7676
273 N A -1.0539
274 L A 0.4830
275 L A 1.3492
276 L A 0.6399
277 K A -1.5686
278 E A -2.2800
279 S A -2.0877
280 L A -1.1562
281 L A -1.2916
282 E A -2.7209
283 D A -1.8056
284 F A -0.8064
285 K A -1.5970
286 G A -0.6822
287 Y A 1.1835
288 L A 0.9413
289 G A -0.0295
290 C A -0.1648
291 Q A -0.9712
292 A A 0.0000
293 L A -0.3679
294 S A -1.2070
295 E A -1.9360
296 M A -0.9298
297 I A 0.0000
298 Q A -1.5672
299 F A -0.8234
300 Y A -0.5587
301 L A -1.2756
302 E A -2.3660
303 E A -2.1868
304 V A -0.7401
305 M A 0.0000
306 P A -1.9044
307 Q A -2.6027
308 A A -2.1298
309 E A 0.0000
310 N A -3.0945
311 Q A -3.1102
312 D A -3.1781
313 P A -2.6331
314 D A -2.7763
315 I A 0.0000
316 K A -2.2333
317 A A 0.0000
318 H A -0.7744
319 V A 0.0000
320 N A -0.6544
321 S A 0.0000
322 L A -0.2023
323 G A 0.0000
324 E A 0.0000
325 N A 0.0000
326 L A -0.0680
327 K A -0.7055
328 T A -0.1419
329 L A 0.0000
330 R A -0.4655
331 L A 0.0983
332 R A -0.8930
333 L A 0.0000
334 R A -1.9528
335 R A -2.4279
336 C A 0.0000
337 H A -2.1373
338 R A -0.6023
339 F A -0.1645
340 L A 0.0000
341 P A -1.4087
342 C A -0.6422
343 E A -1.3332
344 N A -2.3360
345 K A -2.3532
346 S A -1.6921
347 K A -2.2916
348 A A -0.9787
349 V A -0.4306
350 E A -1.6683
351 Q A -1.5522
352 V A -0.7217
353 K A -2.1000
354 N A -2.1427
355 A A -1.3817
356 F A -1.4458
357 N A -2.8186
358 K A -2.9167
359 L A -2.0949
360 Q A -2.6732
361 E A -2.6685
362 K A -2.2962
363 G A 0.0000
364 I A 1.3786
365 Y A 0.9072
366 K A -0.2815
367 A A 0.7671
368 M A 1.6220
369 S A 0.1620
370 E A -0.9226
371 F A 1.1096
372 D A -0.5742
373 S A -0.0273
374 F A 1.8274
375 I A 0.8843
376 N A -0.3095
377 Y A 1.7380
378 I A 1.3748
379 E A -0.4349
380 A A 0.5712
381 Y A 1.3576
382 M A 1.0306
383 M A 1.1542
384 I A 1.5197
385 K A -0.6510
386 M A -0.7836
387 K A -1.9118
388 S A -2.0820
389 H A -2.8787
390 H A -3.3342
391 H A -3.4845
392 H A -3.1599
393 H A -2.8591
394 H A -2.6015
1 S B -1.0723
2 E B -1.8394
3 L B 0.0000
4 T B -1.1776
5 Q B -1.2458
6 D B -2.2134
7 P B -1.5967
8 A B -1.1101
9 V B -0.7007
10 S B -0.0544
11 V B 0.0000
12 A B -0.0813
13 L B -0.2121
14 G B -1.0286
15 Q B -1.3560
16 T B -1.3090
17 V B 0.0000
18 R B -1.8496
19 I B 0.0000
20 T B -0.9651
21 C B 0.0000
22 S B -0.9379
23 G B -1.2382
24 S B -1.6083
25 N B -2.1347
26 T B -1.5350
27 N B 0.0000
28 I B 0.0000
29 G B -1.8985
30 K B -2.2141
31 N B -1.0404
32 Y B 0.0083
33 V B 0.0000
34 S B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 Q B -0.1642
38 Q B -0.6476
39 K B -1.3334
40 P B -1.0793
41 G B -1.3527
42 Q B -1.4518
43 A B -0.6094
44 P B 0.0000
45 V B 1.1775
46 L B 0.0000
47 V B 0.0000
48 I B 0.0000
49 Y B -0.5569
50 A B -0.4750
51 N B -0.5630
52 S B -0.9534
53 N B -1.5629
54 R B -1.9825
55 P B -0.9811
56 S B -0.9242
57 G B -0.8457
58 I B -0.7594
59 P B -1.2605
60 D B -2.2215
61 R B -1.4895
62 F B 0.0000
63 S B -1.2556
64 G B -0.8951
65 S B -0.5808
66 S B -0.5231
67 S B -0.6965
68 G B -1.3083
69 N B -1.4456
70 T B -0.7494
71 A B 0.0000
72 S B 0.0000
73 L B 0.0000
74 T B -0.9976
75 I B 0.0000
76 T B -1.2918
77 G B -1.0641
78 A B 0.0000
79 Q B -1.4346
80 A B -1.1385
81 E B -2.0258
82 D B 0.0000
83 E B 0.0000
84 A B 0.0000
85 D B -1.1297
86 Y B 0.0000
87 Y B 0.0000
88 C B 0.0000
89 A B 0.0000
90 S B 0.0000
91 W B -0.3183
92 D B 0.0000
93 A B -0.6408
94 S B -0.2701
95 L B -0.2507
96 N B -0.9662
97 G B 0.0000
98 W B 0.0000
99 V B 0.0000
100 F B -0.4757
101 G B 0.0000
102 G B -1.6313
103 G B 0.0000
104 T B 0.0000
105 K B -2.0263
106 L B 0.0000
107 T B -0.0677
108 V B 0.0000
109 L B 0.6679
110 G B -0.1096
111 Q B -0.5288
112 P B -1.1383
113 K B -2.2468
114 A B -1.8148
115 N B -2.1052
116 P B 0.0000
117 T B -0.5432
118 V B 0.0000
119 T B -0.2255
120 L B 0.0000
121 F B 0.0000
122 P B -0.0737
123 P B 0.0000
124 S B 0.0000
125 S B -1.4231
126 E B -2.2483
127 E B 0.0000
128 L B -1.9868
129 Q B -2.2269
130 A B -1.7634
131 N B -2.4129
132 K B -2.0170
133 A B 0.0000
134 T B 0.0000
135 L B 0.0000
136 V B 0.0000
137 C B 0.0000
138 L B 0.0000
139 I B 0.0000
140 S B -0.7473
141 D B -1.5786
142 F B 0.0000
143 Y B -1.3254
144 P B -1.0593
145 G B -0.8321
146 A B -0.4479
147 V B -0.3257
148 T B -0.2835
149 V B 0.0775
150 A B -0.4247
151 W B 0.0000
152 K B -1.2126
153 A B 0.0000
154 D B -1.6175
155 G B -1.2176
156 S B -0.9426
157 P B -0.9440
158 V B -0.9005
159 K B -1.6639
160 A B -0.7903
161 G B -0.5945
162 V B -0.4526
163 E B -0.3456
164 T B -0.3876
165 T B -0.7805
166 K B -1.7467
167 P B -0.9795
168 S B -0.8751
169 K B -1.1337
170 Q B -1.1359
171 S B -1.3997
172 N B -1.5972
173 N B -1.4658
174 K B -1.5844
175 Y B -0.8765
176 A B 0.0000
177 A B 0.0000
178 S B 0.0000
179 S B 0.0000
180 Y B 0.0000
181 L B 0.0000
182 S B -0.3826
183 L B -0.9544
184 T B -1.6569
185 P B -2.3478
186 E B -3.1103
187 Q B -2.3523
188 W B 0.0000
189 K B -3.1105
190 S B -2.4572
191 H B -2.4966
192 R B -2.6528
193 S B -1.7093
194 Y B 0.0000
195 S B -0.8541
196 C B 0.0000
197 Q B -0.8078
198 V B 0.0000
199 T B -0.8261
200 H B 0.0000
201 E B -2.4299
202 G B -1.4196
203 S B -1.0572
204 T B -0.8781
205 V B -0.7388
206 E B -1.5436
207 K B -0.9537
208 T B -0.6957
209 V B 0.0000
210 A B 0.0000
211 P B -1.0848
212 T B -1.0336
213 E B -0.5842
214 C B -0.1202
215 S B -0.4548
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Laboratory of Theory of Biopolymers 2018